1. Institute of Chemical Research of Catalonia

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Showing results 1 to 18 of 18
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required17-Sep-2024ReO4Buils, JordiAMS; 2021.101; r94406Geometry optimizationOPBE--43.873653; eV
Login required17-Sep-2024Tc18O62Buils, JordiAMS; 2021.101; r94406Geometry optimizationOPBE--614.247097; eV
Login required17-Sep-2024Tc20_nmrBuils, JordiAMS; 2021.101; r94406Single point NMROPBETZ2P-934.638722; eV
Login required17-Sep-2024Tc20O68Buils, JordiAMS; 2021.101; r94406Geometry optimizationOPBE--668.391935; eV
Login required17-Sep-2024Tc4O4H2O16_nmrBuils, JordiAMS; 2021.101; r94406Single point NMROPBETZ2P-272.823508; eV
Login required17-Sep-2024Tc4O4H2O16_nmr_h3ccnBuils, JordiAMS; 2021.101; r94406Single point NMROPBETZ2P-267.573409; eV
Login required17-Sep-2024Tc4O4H2O16_optBuils, JordiAMS; 2021.101; r94406Geometry optimizationOPBE--222.222135; eV
Login required17-Sep-2024Tc4O4H2O16_opt_h3ccnBuils, JordiAMS; 2021.101; r94406Geometry optimizationOPBE--217.032875; eV
Login required17-Sep-2024Tc4Re14Buils, JordiAMS; 2021.101; r94406Geometry optimizationOPBE--646.221405; eV
Login required17-Sep-2024Tc4Re16Buils, JordiAMS; 2021.101; r94406Geometry optimizationOPBE--705.438301; eV
Login required17-Sep-2024Tc4Re16O68_nmrBuils, JordiAMS; 2021.101; r94406Single point NMROPBETZ2P-10702.351308; eV
Login required17-Sep-2024Tc4Re16O68_nmr_h3ccnBuils, JordiAMS; 2021.101; r94406Single point NMROPBETZ2P-10701.959097; eV
Login required17-Sep-2024TcO4Buils, JordiAMS; 2021.101; r94406Geometry optimizationOPBE--41.421943; eV
Login required17-Sep-2024TcO4-1H_NMRBuils, JordiAMS; 2021.101; r94406Geometry optimization NMROPBE--54.088459; eV
Login required17-Sep-2024TcO4-1H_optBuils, JordiAMS; 2021.101; r94406Geometry optimizationOPBE--40.367871; eV
Login required17-Sep-2024TcO4_1H_nmr_h3cnBuils, JordiAMS; 2021.101; r94406Single point NMROPBETZ2P-54.016675; eV
Login required17-Sep-2024TcO4_NMRBuils, JordiAMS; 2021.101; r94406Geometry optimization NMROPBE--55.086606; eV
Login required17-Sep-2024TcO4_nmr_h3cnBuils, JordiAMS; 2021.101; r94406Single point NMROPBETZ2P-55.008092; eV
Showing results 1 to 18 of 18